data_AP # _chem_comp.id AP _chem_comp.name N-1-AMINOPYRENE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H11 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 217.265 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1AXU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal AP N1 N1 N 0 1 N N N -5.515 3.082 -15.899 1.404 -0.000 3.598 N1 AP 1 AP C1 C1 C 0 1 Y N N -5.141 4.264 -15.076 0.433 -0.000 2.653 C1 AP 2 AP C2 C2 C 0 1 Y N N -3.785 4.756 -15.054 -0.972 -0.000 3.078 C2 AP 3 AP C3 C3 C 0 1 Y N N -3.440 5.942 -14.186 -1.974 -0.000 2.225 C3 AP 4 AP C3A C3A C 0 1 Y N N -4.502 6.568 -13.393 -1.692 -0.000 0.779 C3A AP 5 AP C4 C4 C 0 1 Y N N -4.238 7.720 -12.552 -2.641 0.000 -0.127 C4 AP 6 AP C5 C5 C 0 1 Y N N -5.319 8.321 -11.739 -2.291 0.000 -1.563 C5 AP 7 AP C5A C5A C 0 1 Y N N -6.661 7.772 -11.799 -1.032 -0.000 -1.932 C5A AP 8 AP C6 C6 C 0 1 Y N N -7.768 8.318 -11.020 -0.619 -0.000 -3.346 C6 AP 9 AP C7 C7 C 0 1 Y N N -9.069 7.760 -11.102 0.662 0.000 -3.643 C7 AP 10 AP C8 C8 C 0 1 Y N N -9.314 6.655 -11.947 1.716 0.000 -2.620 C8 AP 11 AP C8A C8A C 0 1 Y N N -8.253 6.082 -12.713 1.440 0.000 -1.337 C8A AP 12 AP C9 C9 C 0 1 Y N N -8.535 4.967 -13.551 2.500 -0.000 -0.315 C9 AP 13 AP C10 C10 C 0 1 Y N N -7.513 4.363 -14.302 2.188 -0.001 0.966 C10 AP 14 AP C1A C1A C 0 1 Y N N -6.167 4.896 -14.288 0.777 0.004 1.387 C1A AP 15 AP C11 C11 C 0 1 Y N N -5.856 6.038 -13.450 -0.278 0.000 0.358 C11 AP 16 AP C12 C12 C 0 1 Y N N -6.920 6.640 -12.660 0.029 0.000 -0.909 C12 AP 17 AP HN1 1HN H 0 1 N N N -6.390 3.109 -16.383 2.337 -0.004 3.334 HN1 AP 18 AP HN2 2HN H 0 1 N N N -4.902 2.309 -15.639 1.166 -0.000 4.538 HN2 AP 19 AP H2 H2 H 0 1 N N N -3.174 4.230 -15.646 -1.193 -0.000 4.135 H2 AP 20 AP H3 H3 H 0 1 N N N -2.535 6.361 -14.108 -2.994 -0.001 2.581 H3 AP 21 AP H4 H4 H 0 1 N N N -3.301 8.068 -12.534 -3.677 -0.000 0.176 H4 AP 22 AP H5 H5 H 0 1 N N N -5.167 9.117 -11.154 -3.072 -0.000 -2.309 H5 AP 23 AP H6 H6 H 0 1 N N N -7.679 9.103 -10.408 -1.360 -0.000 -4.131 H6 AP 24 AP H7 H7 H 0 1 N N N -9.811 8.155 -10.561 0.952 0.000 -4.684 H7 AP 25 AP H8 H8 H 0 1 N N N -10.230 6.255 -11.957 2.750 -0.000 -2.933 H8 AP 26 AP H9 H9 H 0 1 N N N -9.452 4.576 -13.625 3.537 -0.000 -0.616 H9 AP 27 AP H10 H10 H 0 1 N N N -7.791 3.587 -14.868 2.971 -0.002 1.710 H10 AP 28 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal AP N1 C1 SING N N 1 AP N1 HN1 SING N N 2 AP N1 HN2 SING N N 3 AP C1 C2 DOUB Y N 4 AP C1 C1A SING Y N 5 AP C2 C3 SING Y N 6 AP C2 H2 SING N N 7 AP C3 C3A DOUB Y N 8 AP C3 H3 SING N N 9 AP C3A C4 SING Y N 10 AP C3A C11 SING Y N 11 AP C4 C5 DOUB Y N 12 AP C4 H4 SING N N 13 AP C5 C5A SING Y N 14 AP C5 H5 SING N N 15 AP C5A C6 DOUB Y N 16 AP C5A C12 SING Y N 17 AP C6 C7 SING Y N 18 AP C6 H6 SING N N 19 AP C7 C8 DOUB Y N 20 AP C7 H7 SING N N 21 AP C8 C8A SING Y N 22 AP C8 H8 SING N N 23 AP C8A C9 DOUB Y N 24 AP C8A C12 SING Y N 25 AP C9 C10 SING Y N 26 AP C9 H9 SING N N 27 AP C10 C1A DOUB Y N 28 AP C10 H10 SING N N 29 AP C1A C11 SING Y N 30 AP C11 C12 DOUB Y N 31 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor AP SMILES ACDLabs 10.04 "c4cc2ccc1ccc(N)c3c1c2c(cc3)c4" AP SMILES_CANONICAL CACTVS 3.341 Nc1ccc2ccc3cccc4ccc1c2c34 AP SMILES CACTVS 3.341 Nc1ccc2ccc3cccc4ccc1c2c34 AP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2ccc3ccc(c4c3c2c(c1)cc4)N" AP SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2ccc3ccc(c4c3c2c(c1)cc4)N" AP InChI InChI 1.03 "InChI=1S/C16H11N/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,17H2" AP InChIKey InChI 1.03 YZVWKHVRBDQPMQ-UHFFFAOYSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier AP "SYSTEMATIC NAME" ACDLabs 10.04 pyren-1-amine AP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 pyren-1-amine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AP "Create component" 1999-07-08 RCSB AP "Modify descriptor" 2011-06-04 RCSB #